CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195306 (2538005)

Formula C₂₀H₁₈N₄O₄

MW 378.39

InChIKey KZESOMREVWMTCC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 2.026

PSA 93.65

MR 108.395

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.61731

PM7_Total_Energy_ev -4624.13867

PM7_Electronic_Energy_ev -34529.64794

PM7_Dipole_Debye 2.37676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 392.33

PM7_COSMO_Volue_cubic_ang 427.08

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 3.3028776690960235

OPENEYE_Name 4-[2-[[6-(2-pyridyloxy)-2-quinolyl]oxy]acetyl]piperazin-2-one

SMILES c1ccnc(c1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CC(=O)NCC4

Canonical_SMILES O=C1NCCN(C1)C(=O)COc1ccc2c(n1)ccc(c2)Oc1ccccn1

InChI 1/C20H18N4O4/c25-17-12-24(10-9-21-17)20(26)13-27-19-7-4-14-11-15(5-6-16(14)23-19)28-18-3-1-2-8-22-18/h1-8,11H,9-10,12-13H2,(H,21,25)/f/h21H

InChI_3D 1S/C20H18N4O4/c25-17-12-24(10-9-21-17)20(26)13-27-19-7-4-14-11-15(5-6-16(14)23-19)28-18-3-1-2-8-22-18/h1-8,11H,9-10,12-13H2,(H,21,25)

AuxInfo 1/1/N:1,2,6,3,5,4,7,9,18,19,8,17,20,10,12,11,15,13,14,16,23,21,22,24,25,26,28,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;s2;s3s8;s4d10;s5d8;d6;s7;;;s15;;s18;s16;d9s13;s11d14;s15s18;s16s17s19;d15;d16;s12s13;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-1.7337,-3.0026,0;-.8698,-3.5064,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-1.7351,-2.0026,0;3.4805,-.0073,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;2.6326,5.5135,0;4.3641,3.4967,0;3.5004,5.0063,0;1.7572,4.0158,0;2.625,3.5086,0;4.3588,2.4968,0;.0089,-2,0;2.6125,1.5125,0;1.7653,5.0157,0;3.5008,4.0014,0;2.6366,6.5135,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-2.1671,-3.252,0;-.8713,-4.0064,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-2.1681,-1.7526,0;3.9121,-.2597,0;.8712,-.9993,0;.4333,-3.257,0;3.673,5.4756,0;3.9926,4.9188,0;1.5833,3.547,0;1.2654,4.1061,0;2.9428,3.1226,0;2.3008,3.1279,0;4.8588,2.4941,0;3.8588,2.4994,0;1.3336,5.268,0;

Duplicates CHEMBL5195306

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195306.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195306.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195306.sdf

Formula	C₂₀H₁₈N₄O₄
MW	378.39
InChIKey	KZESOMREVWMTCC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	2.026
PSA	93.65
MR	108.395
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.61731
PM7_Total_Energy_ev	-4624.13867
PM7_Electronic_Energy_ev	-34529.64794
PM7_Dipole_Debye	2.37676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	392.33
PM7_COSMO_Volue_cubic_ang	427.08
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	3.3028776690960235
OPENEYE_Name	4-[2-[[6-(2-pyridyloxy)-2-quinolyl]oxy]acetyl]piperazin-2-one
SMILES	c1ccnc(c1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CC(=O)NCC4
Canonical_SMILES	O=C1NCCN(C1)C(=O)COc1ccc2c(n1)ccc(c2)Oc1ccccn1
InChI	1/C20H18N4O4/c25-17-12-24(10-9-21-17)20(26)13-27-19-7-4-14-11-15(5-6-16(14)23-19)28-18-3-1-2-8-22-18/h1-8,11H,9-10,12-13H2,(H,21,25)/f/h21H
InChI_3D	1S/C20H18N4O4/c25-17-12-24(10-9-21-17)20(26)13-27-19-7-4-14-11-15(5-6-16(14)23-19)28-18-3-1-2-8-22-18/h1-8,11H,9-10,12-13H2,(H,21,25)
AuxInfo	1/1/N:1,2,6,3,5,4,7,9,18,19,8,17,20,10,12,11,15,13,14,16,23,21,22,24,25,26,28,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;s2;s3s8;s4d10;s5d8;d6;s7;;;s15;;s18;s16;d9s13;s11d14;s15s18;s16s17s19;d15;d16;s12s13;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:-1.7337,-3.0026,0;-.8698,-3.5064,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-1.7351,-2.0026,0;3.4805,-.0073,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;2.6326,5.5135,0;4.3641,3.4967,0;3.5004,5.0063,0;1.7572,4.0158,0;2.625,3.5086,0;4.3588,2.4968,0;.0089,-2,0;2.6125,1.5125,0;1.7653,5.0157,0;3.5008,4.0014,0;2.6366,6.5135,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-2.1671,-3.252,0;-.8713,-4.0064,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-2.1681,-1.7526,0;3.9121,-.2597,0;.8712,-.9993,0;.4333,-3.257,0;3.673,5.4756,0;3.9926,4.9188,0;1.5833,3.547,0;1.2654,4.1061,0;2.9428,3.1226,0;2.3008,3.1279,0;4.8588,2.4941,0;3.8588,2.4994,0;1.3336,5.268,0;
Duplicates	CHEMBL5195306
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195306.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195306.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195306.sdf